bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate

C64H68F9N11O8 — CID 158921542

About bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate

bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 158921542) has the molecular formula C64H68F9N11O8 and a molecular weight of 1290.30 g/mol. Its IUPAC name is bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 158921542
• Molecular Formula: C64H68F9N11O8
• Molecular Weight: 1290.30 g/mol
• Exact Mass: 1289.51
• IUPAC Name: bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: CN(C)CCCC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(CCC[N+](C)(C)CCCN3CC4=C(C3=O)[C@@H](c3ccc(C#N)cc3)N(CC(=O)CCCN(C)C)C(=O)N4c3cccc(C(F)(F)F)c3)C2)[C@H]1c1ccc(C#N)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C62H68F6N11O6.C2HF3O2/c1-71(2)27-9-17-49(80)37-75-55(43-23-19-41(35-69)20-24-43)53-51(77(59(75)84)47-15-7-13-45(33-47)61(63,64)65)39-73(57(53)82)29-11-31-79(5,6)32-12-30-74-40-52-54(58(74)83)56(44-25-21-42(36-70)22-26-44)76(38-50(81)18-10-28-72(3)4)60(85)78(52)48-16-8-14-46(34-48)62(66,67)68;3-2(4,5)1(6)7/h7-8,13-16,19-26,33-34,55-56H,9-12,17-18,27-32,37-40H2,1-6H3;(H,6,7)/q+1;/p-1/t55-,56-;/m1./s1
• InChIKey: HINOCOGEOQYFJK-HREDLLHRSA-M
• XLogP: 8.30
• TPSA: 216.05 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.30
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate (CID 158921542) is bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate is CN(C)CCCC(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(CCC[N+](C)(C)CCCN3CC4=C(C3=O)[C@@H](c3ccc(C#N)cc3)N(CC(=O)CCCN(C)C)C(=O)N4c3cccc(C(F)(F)F)c3)C2)[C@H]1c1ccc(C#N)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is HINOCOGEOQYFJK-HREDLLHRSA-M. The full InChI is InChI=1S/C62H68F6N11O6.C2HF3O2/c1-71(2)27-9-17-49(80)37-75-55(43-23-19-41(35-69)20-24-43)53-51(77(59(75)84)47-15-7-13-45(33-47)61(63,64)65)39-73(57(53)82)29-11-31-79(5,6)32-12-30-74-40-52-54(58(74)83)56(44-25-21-42(36-70)22-26-44)76(38-50(81)18-10-28-72(3)4)60(85)78(52)48-16-8-14-46(34-48)62(66,67)68;3-2(4,5)1(6)7/h7-8,13-16,19-26,33-34,55-56H,9-12,17-18,27-32,37-40H2,1-6H3;(H,6,7)/q+1;/p-1/t55-,56-;/m1./s1.

What are the key properties of bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate?

bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 1290.30 g/mol, XLogP of 8.30, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158921542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).